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Molecule
1,5,9-Cyclododecatriene
CAS: 4904-61-4 · C12H18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4904-61-4
- Molecular Formula
- C12H18
- Molecular Mass
- 162.28 g/mol
Identifiers
CAS Registry Number
4904-61-4
SMILES
C1=CCCC=CCCC=CCC1
InChI Key
ZOLLIQAKMYWTBR-UHFFFAOYSA-N
InChI
InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2
Names and Synonyms
- 1,5,9-Cyclododecatriene Synonym
- 1,5,9-Cyclododecatriene Synonym
- CDT Synonym
- NSC 72433 Synonym
- 1,5,9-Cyclooctadecatriene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.28 g/mol | CAS Common Chemistry |
| 162.27599999999995 g/mol | RDKit | |
| 162.276 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8910 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 100-101 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CCCC=CCCC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOLLIQAKMYWTBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Name | 1,5,9-Cyclododecatriene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.009200000000003 | RDKit |
| 4.0092 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 55.122000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 162.140850576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 162.28 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18.
